REMARK Name = BDB002200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.823 0.543 -3.209 0.00 0.00 +0.269 C ATOM 2 O LIG 1 1.317 -0.304 -3.943 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 12 ATOM 3 N LIG 1 2.774 0.162 -0.919 0.00 0.00 -0.319 N ATOM 4 C LIG 1 3.645 0.469 0.150 0.00 0.00 +0.058 A ATOM 5 C LIG 1 3.963 1.834 0.253 0.00 0.00 +0.041 A ATOM 6 C LIG 1 4.801 2.344 1.234 0.00 0.00 +0.044 A ATOM 7 C LIG 1 5.351 1.445 2.146 0.00 0.00 +0.089 A ATOM 8 C LIG 1 5.043 0.079 2.088 0.00 0.00 +0.029 A ATOM 9 S LIG 1 3.143 2.766 -1.007 0.00 0.00 -0.052 S ATOM 10 C LIG 1 4.190 -0.408 1.087 0.00 0.00 +0.029 A ATOM 11 C LIG 1 2.344 1.276 -1.642 0.00 0.00 +0.167 A ATOM 12 N LIG 1 1.528 1.532 -2.599 0.00 0.00 -0.152 NA BRANCH 7 13 ATOM 13 S LIG 1 6.411 2.057 3.436 0.00 0.00 -0.006 S ATOM 14 O LIG 1 6.486 1.032 4.459 0.00 0.00 -0.170 OA ATOM 15 O LIG 1 5.964 3.398 3.757 0.00 0.00 -0.170 OA ATOM 16 C LIG 1 7.996 2.167 2.649 0.00 0.00 +0.200 C ENDBRANCH 7 13 BRANCH 3 17 ATOM 17 C LIG 1 2.347 -1.218 -1.108 0.00 0.00 +0.152 C BRANCH 17 18 ATOM 18 C LIG 1 1.082 -1.536 -0.301 0.00 0.00 +0.181 C BRANCH 18 20 ATOM 19 C LIG 1 0.257 -3.415 -1.517 0.00 0.00 +0.194 C ATOM 20 O LIG 1 0.776 -2.934 -0.284 0.00 0.00 -0.381 OA ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 3 17 ENDBRANCH 1 12 BRANCH 1 21 ATOM 21 C LIG 1 -0.653 0.537 -2.965 0.00 0.00 +0.039 A ATOM 22 C LIG 1 -1.250 1.463 -2.097 0.00 0.00 +0.015 A ATOM 23 C LIG 1 -2.616 1.382 -1.816 0.00 0.00 +0.029 A ATOM 24 C LIG 1 -3.382 0.365 -2.393 0.00 0.00 +0.109 A ATOM 25 C LIG 1 -2.809 -0.528 -3.305 0.00 0.00 +0.029 A ATOM 26 C LIG 1 -1.443 -0.444 -3.583 0.00 0.00 +0.015 A BRANCH 24 27 ATOM 27 S LIG 1 -5.119 0.244 -1.998 0.00 0.00 +0.075 S ATOM 28 O LIG 1 -5.609 1.602 -1.883 0.00 0.00 -0.150 OA ATOM 29 O LIG 1 -5.712 -0.657 -2.968 0.00 0.00 -0.150 OA BRANCH 27 30 ATOM 30 N LIG 1 -5.126 -0.541 -0.467 0.00 0.00 -0.203 N ATOM 31 C LIG 1 -4.610 0.179 0.677 0.00 0.00 +0.054 A ATOM 32 C LIG 1 -3.593 -0.384 1.470 0.00 0.00 -0.025 A ATOM 33 C LIG 1 -3.083 0.341 2.559 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -3.580 1.606 2.867 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.612 2.146 2.106 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.096 -1.788 1.248 0.00 0.00 +0.038 C ATOM 37 C LIG 1 -3.454 -2.335 -0.124 0.00 0.00 +0.025 C ATOM 38 C LIG 1 -5.130 1.431 1.025 0.00 0.00 +0.025 A ATOM 39 C LIG 1 -4.897 -2.009 -0.470 0.00 0.00 +0.132 C ENDBRANCH 27 30 ENDBRANCH 24 27 ENDBRANCH 1 21 TORSDOF 8